1,3-bis[(3-carbamimidoylphenyl)methyl]-5-ethyl-2-oxoimidazole-4-carboxylic acid

C22H24N6O3 — CID 54572868

IUPAC1,3-bis[(3-carbamimidoylphenyl)methyl]-5-ethyl-2-oxoimidazole-4-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(Cn2c(CC)c(C(=O)O)n(Cc3cccc(/C(N)=N/[H])c3)c2=O)c1
InChIInChI=1S/C22H24N6O3/c1-2-17-18(21(29)30)28(12-14-6-4-8-16(10-14)20(25)26)22(31)27(17)11-13-5-3-7-15(9-13)19(23)24/h3-10H,2,11-12H2,1H3,(H3,23,24)(H3,25,26)(H,29,30)
InChIKeyZYNYUZDYMFPNKK-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.58
Rot. Bonds8

About 1,3-bis[(3-carbamimidoylphenyl)methyl]-5-ethyl-2-oxoimidazole-4-carboxylic acid

1,3-bis[(3-carbamimidoylphenyl)methyl]-5-ethyl-2-oxoimidazole-4-carboxylic acid (PubChem CID 54572868) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 1,3-bis[(3-carbamimidoylphenyl)methyl]-5-ethyl-2-oxoimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1,3-bis[(3-carbamimidoylphenyl)methyl]-5-ethyl-2-oxoimidazole-4-carboxylic acid
PubChem CID54572868
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name1,3-bis[(3-carbamimidoylphenyl)methyl]-5-ethyl-2-oxoimidazole-4-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(Cn2c(CC)c(C(=O)O)n(Cc3cccc(/C(N)=N/[H])c3)c2=O)c1
InChIInChI=1S/C22H24N6O3/c1-2-17-18(21(29)30)28(12-14-6-4-8-16(10-14)20(25)26)22(31)27(17)11-13-5-3-7-15(9-13)19(23)24/h3-10H,2,11-12H2,1H3,(H3,23,24)(H3,25,26)(H,29,30)
InChIKeyZYNYUZDYMFPNKK-UHFFFAOYSA-N
XLogP1.58
TPSA163.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[(3-carbamimidoylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]benzenecarboximidamide
CID 19689343
1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide
CID 10946700
3-[(4,4-diethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 63158889
1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide
CID 141010603
3-[(4-methylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24711714
N,1-bis[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carboxamide
CID 10389462
3-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methyl]benzoic acid
CID 90796127
1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 70171550
acetic acid;(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate
CID 70171565
3-(3-carbamimidoylphenyl)-2-iminopropanamide
CID 87674720
3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24708310
3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide
CID 10864217

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(3-carbamimidoylphenyl)methyl]-5-ethyl-2-oxoimidazole-4-carboxylic acid?
The IUPAC name of 1,3-bis[(3-carbamimidoylphenyl)methyl]-5-ethyl-2-oxoimidazole-4-carboxylic acid (CID 54572868) is 1,3-bis[(3-carbamimidoylphenyl)methyl]-5-ethyl-2-oxoimidazole-4-carboxylic acid.
What is the SMILES notation for 1,3-bis[(3-carbamimidoylphenyl)methyl]-5-ethyl-2-oxoimidazole-4-carboxylic acid?
The canonical SMILES for 1,3-bis[(3-carbamimidoylphenyl)methyl]-5-ethyl-2-oxoimidazole-4-carboxylic acid is [H]/N=C(\N)c1cccc(Cn2c(CC)c(C(=O)O)n(Cc3cccc(/C(N)=N/[H])c3)c2=O)c1.
What is the InChIKey of 1,3-bis[(3-carbamimidoylphenyl)methyl]-5-ethyl-2-oxoimidazole-4-carboxylic acid?
The InChIKey is ZYNYUZDYMFPNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-2-17-18(21(29)30)28(12-14-6-4-8-16(10-14)20(25)26)22(31)27(17)11-13-5-3-7-15(9-13)19(23)24/h3-10H,2,11-12H2,1H3,(H3,23,24)(H3,25,26)(H,29,30).
What are the key properties of 1,3-bis[(3-carbamimidoylphenyl)methyl]-5-ethyl-2-oxoimidazole-4-carboxylic acid?
1,3-bis[(3-carbamimidoylphenyl)methyl]-5-ethyl-2-oxoimidazole-4-carboxylic acid has a molecular weight of 420.47 g/mol, XLogP of 1.58, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(3-carbamimidoylphenyl)methyl]-5-ethyl-2-oxoimidazole-4-carboxylic acid is sourced from PubChem (CID 54572868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).